2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

C15H27F3O2S — CID 87342302

IUPAC2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-11(2)9-13(14(19)20-10-12(3)4)21-8-6-5-7-15(16,17)18/h11-13H,5-10H2,1-4H3
InChIKeyFYDSFXQGCDBXQE-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.07
Rot. Bonds10

About 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87342302) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87342302
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Name2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-11(2)9-13(14(19)20-10-12(3)4)21-8-6-5-7-15(16,17)18/h11-13H,5-10H2,1-4H3
InChIKeyFYDSFXQGCDBXQE-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87342302) is 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCCC(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is FYDSFXQGCDBXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-11(2)9-13(14(19)20-10-12(3)4)21-8-6-5-7-15(16,17)18/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 328.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).